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Title: Prediction of intrinsic two-dimensional ferroelectrics in In 2Se 3 and other III 2-VI 3 van der Waals materials

Abstract

Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of the 2D materials family, based on In 2Se 3 and other III 2-VI 3 van der Waals materials, that exhibits room-temperature ferroelectricity with reversible spontaneous electric polarization in both out-of-plane and in-plane orientations. The device potential of these 2D ferroelectric materials is further demonstrated using the examples of van der Waals heterostructures of In 2Se 3/graphene, exhibiting a tunable Schottky barrier, and In 2Se 3/WSe 2, showing a significant band gap reduction in the combined system. Lastly, these findings promise to substantially broaden the tunability of van der Waals heterostructures for a wide range of applications.

Authors:
 [1];  [2];  [1]; ORCiD logo [3];  [4];  [5];  [6];  [1]
  1. Univ. of Science and Technology of China, Hefei (China). Dept. of Physics, International Center for Quantum Design of Functional Materials (ICQD), and Key Lab. of Strongly-Coupled Quantum Matter Physics
  2. Univ. of Science and Technology of China, Hefei (China). Dept. of Physics, International Center for Quantum Design of Functional Materials (ICQD), and Key Lab. of Strongly-Coupled Quantum Matter Physics; Beijing Computational Science Research Center, Beijing (China)
  3. Univ. of Tennessee, Knoxville, TN (United States). Dept. of Materials Science and Engineering; Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
  4. Carnegie Mellon Univ., Pittsburgh, PA (United States). Dept. of Physics
  5. Washington State Univ., Pullman, WA (United States). Dept. of Physics and Astronomy
  6. Univ. of Science and Technology of China, Hefei (China). International Center for Quantum Design of Functional Materials (ICQD)
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE
OSTI Identifier:
1489368
Resource Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 8; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Ding, Wenjun, Zhu, Jianbao, Wang, Zhe, Gao, Yanfei, Xiao, Di, Gu, Yi, Zhang, Zhenyu, and Zhu, Wenguang. Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials. United States: N. p., 2017. Web. doi:10.1038/ncomms14956.
Ding, Wenjun, Zhu, Jianbao, Wang, Zhe, Gao, Yanfei, Xiao, Di, Gu, Yi, Zhang, Zhenyu, & Zhu, Wenguang. Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials. United States. doi:10.1038/ncomms14956.
Ding, Wenjun, Zhu, Jianbao, Wang, Zhe, Gao, Yanfei, Xiao, Di, Gu, Yi, Zhang, Zhenyu, and Zhu, Wenguang. Fri . "Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials". United States. doi:10.1038/ncomms14956. https://www.osti.gov/servlets/purl/1489368.
@article{osti_1489368,
title = {Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials},
author = {Ding, Wenjun and Zhu, Jianbao and Wang, Zhe and Gao, Yanfei and Xiao, Di and Gu, Yi and Zhang, Zhenyu and Zhu, Wenguang},
abstractNote = {Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of the 2D materials family, based on In2Se3 and other III2-VI3 van der Waals materials, that exhibits room-temperature ferroelectricity with reversible spontaneous electric polarization in both out-of-plane and in-plane orientations. The device potential of these 2D ferroelectric materials is further demonstrated using the examples of van der Waals heterostructures of In2Se3/graphene, exhibiting a tunable Schottky barrier, and In2Se3/WSe2, showing a significant band gap reduction in the combined system. Lastly, these findings promise to substantially broaden the tunability of van der Waals heterostructures for a wide range of applications.},
doi = {10.1038/ncomms14956},
journal = {Nature Communications},
number = ,
volume = 8,
place = {United States},
year = {2017},
month = {4}
}

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Works referenced in this record:

Ferroelectricity in Ultrathin Perovskite Films
journal, June 2004

  • Fong, Dillon D.; Stephenson, G. Brian; Streiffer, Stephen K.
  • Science, Vol. 304, Issue 5677, p. 1650-1653
  • DOI: 10.1126/science.1098252

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Applications of Modern Ferroelectrics
journal, February 2007


Projector augmented-wave method
journal, December 1994


Crystalline–Crystalline Phase Transformation in Two-Dimensional In 2 Se 3 Thin Layers
journal, July 2013


Crystal Structures of α-and β-Indium Selenide, In 2 Se 3
journal, September 1966

  • Osamura, Kozo; Murakami, Yotaro; Tomiie, Yujiro
  • Journal of the Physical Society of Japan, Vol. 21, Issue 9
  • DOI: 10.1143/JPSJ.21.1848

Influence of the exchange screening parameter on the performance of screened hybrid functionals
journal, December 2006

  • Krukau, Aliaksandr V.; Vydrov, Oleg A.; Izmaylov, Artur F.
  • The Journal of Chemical Physics, Vol. 125, Issue 22
  • DOI: 10.1063/1.2404663

Crystal Statistics. I. A Two-Dimensional Model with an Order-Disorder Transition
journal, February 1944


Emergence of room-temperature ferroelectricity at reduced dimensions
journal, September 2015


Van der Waals heterostructures
journal, July 2013

  • Geim, A. K.; Grigorieva, I. V.
  • Nature, Vol. 499, Issue 7459, p. 419-425
  • DOI: 10.1038/nature12385

Spin and pseudospins in layered transition metal dichalcogenides
journal, April 2014

  • Xu, Xiaodong; Yao, Wang; Xiao, Di
  • Nature Physics, Vol. 10, Issue 5
  • DOI: 10.1038/nphys2942

Extraordinary Photoresponse in Two-Dimensional In 2 Se 3 Nanosheets
journal, December 2013

  • Jacobs-Gedrim, Robin B.; Shanmugam, Mariyappan; Jain, Nikhil
  • ACS Nano, Vol. 8, Issue 1
  • DOI: 10.1021/nn405037s

Pressure-induced phase transformation of In 2 Se 3
journal, February 2013

  • Rasmussen, Anya M.; Teklemichael, Samuel T.; Mafi, Elham
  • Applied Physics Letters, Vol. 102, Issue 6
  • DOI: 10.1063/1.4792313

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Direct observation of a widely tunable bandgap in bilayer graphene
journal, June 2009

  • Zhang, Yuanbo; Tang, Tsung-Ta; Girit, Caglar
  • Nature, Vol. 459, Issue 7248
  • DOI: 10.1038/nature08105

Discovery of robust in-plane ferroelectricity in atomic-thick SnTe
journal, July 2016


Revised and new crystal data for indium selenides
journal, August 1979

  • Popović, S.; Tonejc, A.; Gržeta-Plenković, B.
  • Journal of Applied Crystallography, Vol. 12, Issue 4
  • DOI: 10.1107/S0021889879012863

Ferroelectric thin films: Review of materials, properties, and applications
journal, September 2006

  • Setter, N.; Damjanovic, D.; Eng, L.
  • Journal of Applied Physics, Vol. 100, Issue 5
  • DOI: 10.1063/1.2336999

X-Ray Diffraction Measurement of Lattice Parameters of In2Se3
journal, July 1971


Graphene-Like Two-Dimensional Materials
journal, January 2013

  • Xu, Mingsheng; Liang, Tao; Shi, Minmin
  • Chemical Reviews, Vol. 113, Issue 5, p. 3766-3798
  • DOI: 10.1021/cr300263a

Origin of ferroelectricity in perovskite oxides
journal, July 1992


Quantum spin Hall effect in two-dimensional transition metal dichalcogenides
journal, November 2014


Physics of thin-film ferroelectric oxides
journal, October 2005


Emergence of Ferroelectricity at a Metal-Semiconductor Transition in a 1 T Monolayer of MoS 2
journal, April 2014


A climbing image nudged elastic band method for finding saddle points and minimum energy paths
journal, December 2000

  • Henkelman, Graeme; Uberuaga, Blas P.; Jónsson, Hannes
  • The Journal of Chemical Physics, Vol. 113, Issue 22, p. 9901-9904
  • DOI: 10.1063/1.1329672

Crystal Structures and Phase Transformation in In 2 Se 3 Compound Semiconductor
journal, August 1998

  • Ye, Jiping; Soeda, Sigeo; Nakamura, Yoshio
  • Japanese Journal of Applied Physics, Vol. 37, Issue Part 1, No. 8
  • DOI: 10.1143/JJAP.37.4264

High-precision sampling for Brillouin-zone integration in metals
journal, August 1989


Theory of polarization of crystalline solids
journal, January 1993


Inorganic Graphene Analogs
journal, July 2015


Phase Transition of In 2 Se 3
journal, March 1957

  • Miyazawa, Hisao; Sugaike, Suezo
  • Journal of the Physical Society of Japan, Vol. 12, Issue 3
  • DOI: 10.1143/JPSJ.12.312

Critical thickness for ferroelectricity in perovskite ultrathin films
journal, April 2003

  • Junquera, Javier; Ghosez, Philippe
  • Nature, Vol. 422, Issue 6931, p. 506-509
  • DOI: 10.1038/nature01501

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
journal, April 2010

  • Grimme, Stefan; Antony, Jens; Ehrlich, Stephan
  • The Journal of Chemical Physics, Vol. 132, Issue 15
  • DOI: 10.1063/1.3382344

Controlled Growth of Atomically Thin In 2 Se 3 Flakes by van der Waals Epitaxy
journal, August 2013

  • Lin, Min; Wu, Di; Zhou, Yu
  • Journal of the American Chemical Society, Vol. 135, Issue 36
  • DOI: 10.1021/ja406351u

Two-Dimensional Indium Selenides Compounds: An Ab Initio Study
journal, July 2015

  • Debbichi, L.; Eriksson, O.; Lebègue, S.
  • The Journal of Physical Chemistry Letters, Vol. 6, Issue 15
  • DOI: 10.1021/acs.jpclett.5b01356

    Works referencing / citing this record:

    Two-dimensional materials with piezoelectric and ferroelectric functionalities
    journal, June 2018


    Van der Waals negative capacitance transistors
    journal, July 2019


    Van der Waals negative capacitance transistors
    journal, July 2019


    Two-dimensional materials with piezoelectric and ferroelectric functionalities
    journal, June 2018